2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile

C18H27N3O2 — CID 112540328

IUPAC2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile
SMILESCCOc1ccc(C(C#N)N2CCN(C)C(C)C2)c(OCC)c1
InChIInChI=1S/C18H27N3O2/c1-5-22-15-7-8-16(18(11-15)23-6-2)17(12-19)21-10-9-20(4)14(3)13-21/h7-8,11,14,17H,5-6,9-10,13H2,1-4H3
InChIKeyBWZMNRSARBCHLI-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.68
Rot. Bonds6

About 2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile

2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile (PubChem CID 112540328) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile
PubChem CID112540328
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile
SMILESCCOc1ccc(C(C#N)N2CCN(C)C(C)C2)c(OCC)c1
InChIInChI=1S/C18H27N3O2/c1-5-22-15-7-8-16(18(11-15)23-6-2)17(12-19)21-10-9-20(4)14(3)13-21/h7-8,11,14,17H,5-6,9-10,13H2,1-4H3
InChIKeyBWZMNRSARBCHLI-UHFFFAOYSA-N
XLogP2.68
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539891
2-(2,4-diethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine
CID 83979822
2-(2,5-dimethoxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetonitrile
CID 112539850
2-(3,4-dimethylpiperazin-1-yl)-2-(3-ethoxyphenyl)ethanamine
CID 63605407
2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
CID 112540026
2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540347
2-(3,4-dimethylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)acetonitrile
CID 112540080
2-(3,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid
CID 83979590
2-(2-ethoxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile
CID 82020175
2-(3,4-dimethylpiperazin-1-yl)-1-(4-ethoxyphenyl)ethanol
CID 63634863
2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540186
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile
CID 68770667

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile (CID 112540328) is 2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile is CCOc1ccc(C(C#N)N2CCN(C)C(C)C2)c(OCC)c1.
What is the InChIKey of 2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile?
The InChIKey is BWZMNRSARBCHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-5-22-15-7-8-16(18(11-15)23-6-2)17(12-19)21-10-9-20(4)14(3)13-21/h7-8,11,14,17H,5-6,9-10,13H2,1-4H3.
What are the key properties of 2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile?
2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile has a molecular weight of 317.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112540328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).